2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-1-one

C29H30F2N6O4 — CID 59138925

About 2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-1-one

2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-1-one (PubChem CID 59138925) has the molecular formula C29H30F2N6O4 and a molecular weight of 564.59 g/mol. Its IUPAC name is 2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-1-one
• PubChem CID: 59138925
• Molecular Formula: C29H30F2N6O4
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.23
• IUPAC Name: 2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-1-one
• SMILES: Cn1cc(-c2cccc(N3CCc4cc(C(C)(C)O)ccc4C3=O)c2CO)nc(Nc2cnn(CC(F)F)c2)c1=O
• InChI: InChI=1S/C29H30F2N6O4/c1-29(2,41)18-7-8-20-17(11-18)9-10-37(27(20)39)24-6-4-5-21(22(24)16-38)23-14-35(3)28(40)26(34-23)33-19-12-32-36(13-19)15-25(30)31/h4-8,11-14,25,38,41H,9-10,15-16H2,1-3H3,(H,33,34)
• InChIKey: LPFWDTWRRHVZDY-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 125.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-1-one (CID 59138925) is 2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-1-one is Cn1cc(-c2cccc(N3CCc4cc(C(C)(C)O)ccc4C3=O)c2CO)nc(Nc2cnn(CC(F)F)c2)c1=O.

What is the InChIKey of 2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-1-one?

The InChIKey is LPFWDTWRRHVZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O4/c1-29(2,41)18-7-8-20-17(11-18)9-10-37(27(20)39)24-6-4-5-21(22(24)16-38)23-14-35(3)28(40)26(34-23)33-19-12-32-36(13-19)15-25(30)31/h4-8,11-14,25,38,41H,9-10,15-16H2,1-3H3,(H,33,34).

What are the key properties of 2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-1-one?

2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 564.59 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-methyl-5-oxopyrazin-2-yl]-2-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 59138925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).